CID 87004

[1,1'-biphenyl]-3,3'-diamine, 2,2',4,4',6,6'-hexanitro-

Structural Information

Molecular Formula
C12H6N8O12
SMILES
C1=C(C(=C(C(=C1[N+](=O)[O-])N)[N+](=O)[O-])C2=C(C(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H6N8O12/c13-9-5(17(25)26)1-3(15(21)22)7(11(9)19(29)30)8-4(16(23)24)2-6(18(27)28)10(14)12(8)20(31)32/h1-2H,13-14H2
InChIKey
QTYYIZYAWHBAHQ-UHFFFAOYSA-N
Compound name
3-(3-amino-2,4,6-trinitrophenyl)-2,4,6-trinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

156
Patents

454.01053 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.01781 212.4
[M+Na]+ 476.99975 213.1
[M-H]- 453.00325 212.5
[M+NH4]+ 472.04435 213.1
[M+K]+ 492.97369 214.2
[M+H-H2O]+ 437.00779 213.0
[M+HCOO]- 499.00873 214.7
[M+CH3COO]- 513.02438 211.3
[M+Na-2H]- 474.98520 217.0
[M]+ 454.00998 213.2
[M]- 454.01108 213.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe